REMARK Name = BDB054230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.015 -1.304 0.423 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.066 -1.653 1.374 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.833 -0.240 0.203 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.734 0.515 -0.765 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.937 -0.057 1.264 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 2.917 0.882 0.734 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.609 1.451 -0.050 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.209 0.941 1.187 0.00 0.00 +0.244 C ATOM 9 O LIG 1 4.633 0.239 2.105 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 5.114 1.970 0.484 0.00 0.00 +0.216 C BRANCH 10 11 ATOM 11 O LIG 1 6.321 2.167 1.218 0.00 0.00 -0.381 OA ATOM 12 H LIG 1 6.397 1.406 1.827 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 5.373 1.588 -1.003 0.00 0.00 +0.089 C BRANCH 13 14 ATOM 14 N LIG 1 6.222 2.569 -1.699 0.00 0.00 -0.325 NA ATOM 15 H LIG 1 6.136 2.464 -2.707 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 5.948 3.519 -1.456 0.00 0.00 +0.119 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 5.907 0.156 -1.243 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.201 -0.297 -0.535 0.00 0.00 -0.016 C ATOM 19 C LIG 1 7.458 -1.776 -0.855 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.434 0.519 -0.918 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.377 0.360 2.636 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C LIG 1 0.418 1.571 2.662 0.00 0.00 -0.015 C ATOM 23 C LIG 1 1.092 2.888 2.278 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -0.191 1.704 4.063 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.261 -1.438 -0.338 0.00 0.00 +0.161 C BRANCH 25 28 ATOM 26 N LIG 1 -3.423 -0.255 -0.184 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -3.570 -0.595 -1.128 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.363 -0.776 0.520 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.293 -0.727 1.749 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.619 0.236 0.511 0.00 0.00 +0.186 C BRANCH 30 31 ATOM 31 C LIG 1 -5.579 -0.927 0.787 0.00 0.00 +0.328 C ATOM 32 O LIG 1 -5.506 -2.037 0.271 0.00 0.00 -0.249 OA BRANCH 31 34 ATOM 33 C LIG 1 -7.466 -1.582 2.011 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -6.539 -0.547 1.681 0.00 0.00 -0.467 OA ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -5.315 1.368 -0.263 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -5.663 1.034 -1.698 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -6.856 0.369 -2.010 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -7.155 0.038 -3.332 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.268 0.370 -4.354 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.082 1.037 -4.056 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.780 1.369 -2.735 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 42 ATOM 42 C LIG 1 -1.532 -2.921 -0.676 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -2.575 -3.082 -1.784 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -1.924 -3.767 0.539 0.00 0.00 +0.009 C ENDBRANCH 25 42 ENDBRANCH 1 25 TORSDOF 18